Synthesis, crystal structure, supramolecular assembly inspection via hirshfeld surface analysis and computational investigation of the pyrimethamine-based salts
Yazarlar (7)
Muhammad Nawaz Tahir
University Of Sargodha, Pakistan
University Of Sargodha, Pakistan
Abida Naseem Malik University Of Sargodha, Pakistan
Muhammad Ashfaq University Of Sargodha, Pakistan
Khurram Shahzad Munawar
University Of Sargodha, Pakistan
University Of Sargodha, Pakistan
Zahid Rashid Quaid-İ-Azam University, Pakistan
Prof. Dr. Onur ŞAHİN Sinop Üniversitesi, Türkiye
Dr. Öğr. Üyesi Muhammad Imran King Khalid University, Suudi Arabistan
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q2) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2025) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 02-2025 |
| Cilt / Sayı / Sayfa | 1323 / 1 / 140767–0 | DOI | 10.1016/j.molstruc.2024.140767 |
| Makale Linki | https://doi.org/10.1016/j.molstruc.2024.140767 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| In current research work, two salts abbreviated as 5DECA and 2DECA derived from pyrimethamine and aceclofenac are synthesized by using a simple method of reflux in methanol. The crystal structures of salts are investigated by the single-crystal X-ray diffraction (SC-XRD) technique. The supramolecular architecture of both compounds contained N-H⋯O, N-H⋯N, C-H⋯O, off-set π⋯π stacking, and C-O⋯π interactions. The difference in supramolecular architecture is that in 5DECA, O-H⋯O and C-H⋯π interactions are present, whereas in 2DECA, N-H⋯Cl, C-H⋯Cl, and C-Cl⋯π interactions are present. The presence of water molecule in 5DECA is the main reason for the difference between the supramolecular architecture of compounds. The intermolecular interactions in terms of interatomic contacts are probed by Hirshfeld surface analysis (HSA). Void analysis is performed to understand the mechanical response … |
| Anahtar Kelimeler |
| Crystal structure | DFT | Ionic salts | Pyrimethamine | Supramolecular assembly |
Science Direct
Synthesis, crystal structure, supramolecular assembly inspection via hirshfeld surface analysis and computational investigation of the pyrimethamine-based salts
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 12 |
| Scopus | 11 |
| Google Scholar | 13 |